Structure Database (LMSD)

Common Name
Squamostatin D
Systematic Name
Synonyms
LM ID
LMPK03000029
Formula
C36H64O7
Exact Mass
Calculate m/z
608.465205
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Annonaceae acetogenins [PK03]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Annona squamosa (#301693)
Magnoliopsida (#3398)
Four cytotoxic annonaceous acetogenins from the seeds of Annona squamosa.,
Nat Prod Res, 2016
Pubmed ID: 26181648

String Representations

InChiKey (Click to copy)
WQZQTAFMUZJWFN-KCTXJUDOSA-N
InChi (Click to copy)
InChI=1S/C36H64O7/c1-3-4-5-6-8-13-16-19-30(37)34-24-25-35(43-34)32(39)22-21-31(38)33-23-20-29(42-33)18-15-12-10-7-9-11-14-17-28-26-27(2)41-36(28)40/h26-27,29-35,37-39H,3-25H2,1-2H3/t27-,29+,30+,31-,32-,33-,34-,35-/m0/s1
SMILES (Click to copy)
C1[C@H](O[C@H]([C@H](O)CCCCCCCCC)C1)[C@@H](O)CC[C@H](O)[C@H]1O[C@H](CCCCCCCCCC2C(=O)O[C@@H](C)C=2)CC1

Other Databases

PubChem CID
171121161

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 3
Aromatic Rings 0
Rotatable Bonds 24
Van der Waals Molecular Volume 650.53
Topological Polar Surface Area 111.66
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 9.76
Molar Refractivity 174.94

Admin

Created at
7th Jun 2020
Updated at
20th Feb 2024